ACCESSION: MSBNK-Eawag-EQ500709
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5007
CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine
CH$NAME: 2-((4-(2-Chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridyl)methoxy)acetic acid
CH$NAME: 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methylpyridin-2-yl]methoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H20ClNO7
CH$EXACT_MASS: 421.0928
CH$SMILES: CCOC(=O)C1=C(C(=C(N=C1COCC(=O)O)C)C(=O)OC)C2=CC=CC=C2Cl
CH$IUPAC: InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)
CH$LINK: CAS
113994-45-9
CH$LINK: PUBCHEM
CID:14271878
CH$LINK: INCHIKEY
WYLSEDHKQJBUIA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
32698294
CH$LINK: COMPTOX
DTXSID50150625
AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.434 min
MS$FOCUSED_ION: BASE_PEAK 422.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 422.1001
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 667762176
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.4
PK$SPLASH: splash10-000i-3900000000-f739d9184118b4c3e4b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.21
51.023 C4H3+ 1 51.0229 0.54
62.015 C5H2+ 1 62.0151 -1.7
63.0229 C5H3+ 1 63.0229 -0.37
65.0386 C5H5+ 1 65.0386 -0.38
72.9841 C3H2Cl+ 1 72.984 1.36
74.015 C6H2+ 1 74.0151 -0.95
75.0229 C6H3+ 1 75.0229 0.14
76.0308 C6H4+ 1 76.0308 0
77.0386 C6H5+ 1 77.0386 0.86
86.0152 C7H2+ 1 86.0151 1.12
87.023 C7H3+ 1 87.0229 0.64
88.0306 C7H4+ 1 88.0308 -1.3
89.0385 C7H5+ 1 89.0386 -0.54
95.0492 C6H7O+ 2 95.0491 1.05
98.0149 C8H2+ 1 98.0151 -2.33
98.9997 C5H4Cl+ 1 98.9996 1.03
99.0229 C8H3+ 1 99.0229 -0.34
100.0183 C7H2N+ 1 100.0182 1.17
100.0307 C8H4+ 1 100.0308 -0.46
102.0464 C8H6+ 1 102.0464 -0.17
112.031 C9H4+ 1 112.0308 1.82
113.0386 C9H5+ 1 113.0386 0.21
114.0464 C9H6+ 1 114.0464 -0.37
115.0542 C9H7+ 1 115.0542 -0.34
122.0154 C10H2+ 1 122.0151 2.72
123.0225 C10H3+ 1 123.0229 -3.35
124.019 C9H2N+ NA 124.0182 6.39
125.0385 C10H5+ 1 125.0386 -0.79
126.0464 C10H6+ 1 126.0464 -0.38
127.0541 C10H7+ 1 127.0542 -0.94
128.0622 C10H8+ 1 128.0621 0.88
137.0387 C11H5+ 1 137.0386 0.62
138.0463 C11H6+ 1 138.0464 -0.46
139.0542 C11H7+ 1 139.0542 -0.21
140.0495 C10H6N+ 1 140.0495 0.17
140.0623 C11H8+ 1 140.0621 1.46
149.0155 C9H6Cl+ 1 149.0153 1.66
149.0386 C12H5+ 1 149.0386 0.49
150.0466 C12H6+ 1 150.0464 1.02
151.0417 C11H5N+ 1 151.0417 0.65
151.0549 C12H7+ 1 151.0542 4.78
152.0625 C12H8+ 1 152.0621 2.86
164.0493 C12H6N+ 1 164.0495 -0.83
165.0577 C12H7N+ 1 165.0573 2.43
166.0652 C12H8N+ 1 166.0651 0.22
169.0648 C12H9O+ 2 169.0648 0.04
173.0151 C11H6Cl+ 1 173.0153 -0.78
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
50.0153 1426209.9 24
51.023 1328302.4 22
62.015 779968.2 13
63.0229 7205604 121
65.0386 3368089.8 56
72.9841 990615.9 16
74.015 4534550.5 76
75.0229 8985014 151
76.0308 4871237.5 82
77.0386 2632351.8 44
86.0152 2367802.5 40
87.023 5240620 88
88.0306 4186417.2 70
89.0385 11020853 186
95.0492 1083720.1 18
98.0149 4517902.5 76
98.9997 943959.8 15
99.0229 12152543 205
100.0183 699705.1 11
100.0307 2335285.5 39
102.0464 1357553.1 22
105.0449 1015494.6 17
112.031 811908 13
113.0386 14847675 251
114.0464 6187508.5 104
115.0542 4944013 83
122.0154 1073306.6 18
123.0225 1527143.5 25
124.019 1105958.1 18
125.0385 3140591.2 53
126.0464 21640032 366
127.0541 1356214.9 22
128.0622 625037.8 10
137.0387 5783047.5 97
138.0463 5924596.5 100
139.0542 59055828 999
140.0495 11176370 189
140.0623 1815600.2 30
149.0155 3510996 59
149.0386 973668.8 16
150.0466 8261247 139
151.0417 2784879.8 47
151.0549 1555515.6 26
152.0625 2231716.5 37
164.0493 4345966 73
165.0577 751720.6 12
166.0652 3316204.8 56
169.0648 907976.6 15
173.0151 929882.9 15
//
